(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid sodium

• ChemBase ID: 134077
• Molecular Formular: C22H32NaO2
• Molecular Mass: 351.47805
• Monoisotopic Mass: 351.22999955
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O.[Na]
• Canonical SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O.[Na]
• InChI: InChI=1S/C22H32O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24);/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
• InChIKey: DJQFPBXBCWYAAZ-FPYKSTABSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid sodium
• IUPAC Traditional name: docosahexaenoic acid sodium
• Synonyms: cis-4,7,10,13,16,19-Docosahexaenoic acid sodium salt; 顺式-4,7,10,13,16,19-二十二碳六烯酸 钠盐

Database IDs

• CAS Number: 81926-93-4
• MDL Number: MFCD00214276
• PubChem SID: 24894224; 162228354
• PubChem CID: 16219286

CALCULATED PROPERTIES

• Acid pKa: 4.8854985
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.044041
• LogD (pH = 7.4): 4.2766905
• Log P: 6.752465
• Molar Refractivity: 111.3892 cm^3
• Polarizability: 40.37345 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: waxy solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥95%
• Biological Source: from cod liver oil